2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde

C21H36O3Si — CID 134957302

IUPAC2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde
SMILESC=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-8-17(2)12-13-20(24-25(6,7)21(3,4)5)16-19-11-9-10-18(23-19)14-15-22/h8-9,11-12,15,18-20H,1,10,13-14,16H2,2-7H3/b17-12+/t18-,19-,20-/m0/s1
InChIKeyJGSXGWUBJOTQFE-DKUUJNHXSA-N
MW364.60 g/mol
LogP5.59
Rot. Bonds9

About 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde

2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde (PubChem CID 134957302) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde
PubChem CID134957302
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde
SMILESC=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-8-17(2)12-13-20(24-25(6,7)21(3,4)5)16-19-11-9-10-18(23-19)14-15-22/h8-9,11-12,15,18-20H,1,10,13-14,16H2,2-7H3/b17-12+/t18-,19-,20-/m0/s1
InChIKeyJGSXGWUBJOTQFE-DKUUJNHXSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,5Z,7Z,9S)-3-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-2,3,4,9-tetrahydrooxonin-2-yl]acetaldehyde
CID 11404574
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
CID 10873544
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-[(2S,6R)-2-(2-oxobutyl)-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate
CID 10983245
[(2E,4E,7S)-4-methyl-8-[(2S,6R)-2-(2-oxoethyl)-3,6-dihydro-2H-pyran-6-yl]-7-tri(propan-2-yl)silyloxyocta-2,4-dienyl] 2,2-dimethylpropanoate
CID 11016781
2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 101567262
methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate
CID 102235684

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde (CID 134957302) is 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde is C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde?
The InChIKey is JGSXGWUBJOTQFE-DKUUJNHXSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-8-17(2)12-13-20(24-25(6,7)21(3,4)5)16-19-11-9-10-18(23-19)14-15-22/h8-9,11-12,15,18-20H,1,10,13-14,16H2,2-7H3/b17-12+/t18-,19-,20-/m0/s1.
What are the key properties of 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde?
2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde has a molecular weight of 364.60 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-6-[(2S,4E)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-4,6-dienyl]-3,6-dihydro-2H-pyran-2-yl]acetaldehyde is sourced from PubChem (CID 134957302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).